Identification of Novel Small Molecules as Inhibitors of Hepatitis C Virus by Structure-Based Virtual Screening |
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| Authors: | Jing Li Xian Liu Shanshan Li Yulan Wang Nannan Zhou Cheng Luo Xiaomin Luo Mingyue Zheng Hualiang Jiang Kaixian Chen |
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| Affiliation: | 1.State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China; E-Mails: (J.L.); (X. Liu); (S.L.); (Y.W.); (C.L.); (X. Luo); (H.J.); (K.C.);2.State Key Laboratory of Bioreactor Engineering and Shanghai Key Laboratory of Chemical Biology, School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China; E-Mail: |
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| Abstract: | Hepatitis C virus (HCV) NS3/NS4A serine protease is essential for viral replication, which is regarded as a promising drug target for developing direct-acting anti-HCV agents. In this study, sixteen novel compounds with cell-based HCV replicon activity ranging from 3.0 to 28.2 μM (IC50) were successfully identified by means of structure-based virtual screening. Compound 5 and compound 11, with an IC50 of 3.0 μM and 5.1 μM, respectively, are the two most potent molecules with low cytotoxicity. |
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| Keywords: | hepatitis C virus (HCV) NS3/NS4A serine protease structure-based drug design (SBDD) virtual screening |
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